Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 48: P13: Charged Soft Matter

CPP 48.6: Poster

Mittwoch, 18. März 2015, 10:00–13:00, Poster A

Simulation of ionic solutions with the extended ReaxFF+ force field — Oliver Böhm, •Stephan Pfadenhauer, and Philipp Plänitz — AQcomputare GmbH, 09125 Chemnitz, Germany

The ReaxFF+ [1] force field is an extension of the original bond order dependend reactive force field (ReaxFF) of the van Duin group [2]. The capability of the ReaxFF+ force field to simulate ionic solutions is demonstrated on the example of hydrolysis of sodium clusters. The large number of parameters were fitted to DFT ab initio data by means of an improved training algorithm. The predictions of the ReaxFF+ simulations are in good agreement with ab inito results. Therefor we have shown that ReaxFF+ is capable of describing covalent as well as ionic bonds.

[1] O. Böhm, et al., J. Am. Chem. Soc. (2015) submitted

[2] A. van Duin, et al., J. Phys. Chem. A, 105, 9396 (2001); J. Phys. Chem. A, 107, 3803 (2003)